N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide

C21H21N5O3 — CID 134813914

IUPACN-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1
InChIInChI=1S/C21H21N5O3/c1-4-17(27)23-9-10-29-16-7-5-14(6-8-16)19-18(13(2)3)21(28)26-20(25-19)15(11-22)12-24-26/h4-8,12-13,24H,1,9-10H2,2-3H3,(H,23,27)
InChIKeyUJDXHKMJOGCJCW-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.37
Rot. Bonds7

About N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide

N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide (PubChem CID 134813914) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide
PubChem CID134813914
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1
InChIInChI=1S/C21H21N5O3/c1-4-17(27)23-9-10-29-16-7-5-14(6-8-16)19-18(13(2)3)21(28)26-20(25-19)15(11-22)12-24-26/h4-8,12-13,24H,1,9-10H2,2-3H3,(H,23,27)
InChIKeyUJDXHKMJOGCJCW-UHFFFAOYSA-N
XLogP2.37
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-oxo-6-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454642
7-(2-ethoxyacetyl)-2-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052570
2-chloro-N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]acetamide
CID 171348643
tert-butyl N-[2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]carbamate
CID 177642756
tert-butyl 2-[4-(3-cyano-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]acetate
CID 177643862
2-(4-methoxyphenyl)-7-(3-methylbutanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052569
N-[(4-methoxyphenyl)methyl]-5-methyl-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4380260
2-(4-methoxyphenyl)-9-oxo-N-(tetrahydro-2-furanylmethyl)-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidine-6(1H)-carboxamide
CID 53183952
N-(2-methoxyethyl)-2-(4-methoxyphenyl)-9-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidine-6(1H)-carboxamide
CID 53183954
N-(2-methoxyethyl)-2-(4-methoxyphenyl)-9-oxo-1,5,6,9-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidine-7(8H)-carboxamide
CID 53184146
5-(4-Methoxyphenyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53184153
2-(4-methoxyphenyl)-7-(2-methylbutanoyl)-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052581

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide (CID 134813914) is N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide is C=CC(=O)NCCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1.
What is the InChIKey of N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide?
The InChIKey is UJDXHKMJOGCJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-4-17(27)23-9-10-29-16-7-5-14(6-8-16)19-18(13(2)3)21(28)26-20(25-19)15(11-22)12-24-26/h4-8,12-13,24H,1,9-10H2,2-3H3,(H,23,27).
What are the key properties of N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide?
N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide has a molecular weight of 391.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyano-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 134813914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).